4-[(4-methoxyphenyl)methyl]-1-(9-methyl-9H-carbazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 664074
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1CCC(=O)N(Cc3ccc(cc3)OC)CC1)cc2)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C27H27N3O3/c1-28-24-6-4-3-5-22(24)23-17-20(9-12-25(23)28)27(32)29-14-13-26(31)30(16-15-29)18-19-7-10-21(33-2)11-8-19/h3-12,17H,13-16,18H2,1-2H3
• InChIKey: MAZKLDKOKHTHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-(9-methyl-9H-carbazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-(9-methylcarbazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-1-[(9-methyl-9H-carbazol-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3632364
• LogD (pH = 7.4): 3.3632367
• Log P: 3.3632367
• 摩尔折射率: 128.7471 cm^3
• 极化性: 51.299454 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.5
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3